iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 4

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br
  • IUPAC name: 
    (2S)-2-[(2-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
  • InChi: 
    InChI=1S/C18H15BrN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m0/s1
  • InChiKey: 
    PYLJGABTKOZRCY-INIZCTEOSA-N

External links


1210966
CHEMBL268669
23108025

External search

Bibliography (1)

Publication Name
Burdick DJ, Marsters JC, Aliagas-Martin I, Stanley M, Beresini M, Clark K, McDowell RS, Gadek TR. . N-Benzoyl amino acids as ICAM/LFA-1 inhibitors. Part 2: structure-activity relationship of the benzoyl moiety. Bioorganic & medicinal chemistry letters. 1

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.76 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 386.03 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 3.62
TPSA 82.19
RB 5
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15080978 1 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.76
Ta Structure Name Drugbank ID
0.7273 Golotimod DB05475
0.7083 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID DB07953
0.7007 Oglufanide DB05779
0.6875 N-(indole-3-acetyl)-L-aspartic acid DB07951
0.6723 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID DB07952
0.6609 D-Tryptophan DB03225
0.6609 Tryptophan DB00150
0.6594 Rebamipide DB11656
0.6446 Beta-Hydroxytryptophane DB04159
0.6429 Gramicidin D DB00027
0.6393 Oxitriptan DB02959
0.6260 Indoximod DB12827
0.6240 5-fluorotryptophan DB03314
0.6230 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid DB02286
0.6159 Murepavadin DB14777